5,7-difluoro-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene

C14H18F2N2 — CID 115510185

IUPAC5,7-difluoro-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene
SMILESFc1cc(F)c2c(c1)NC1CCCCCC1CN2
InChIInChI=1S/C14H18F2N2/c15-10-6-11(16)14-13(7-10)18-12-5-3-1-2-4-9(12)8-17-14/h6-7,9,12,17-18H,1-5,8H2
InChIKeyVAFODPBIBXYXJD-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.75
Rot. Bonds

About 5,7-difluoro-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene

5,7-difluoro-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene (PubChem CID 115510185) has the molecular formula C14H18F2N2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5,7-difluoro-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene.

Molecular Properties

Compound Name5,7-difluoro-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene
PubChem CID115510185
Molecular FormulaC14H18F2N2
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name5,7-difluoro-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene
SMILESFc1cc(F)c2c(c1)NC1CCCCCC1CN2
InChIInChI=1S/C14H18F2N2/c15-10-6-11(16)14-13(7-10)18-12-5-3-1-2-4-9(12)8-17-14/h6-7,9,12,17-18H,1-5,8H2
InChIKeyVAFODPBIBXYXJD-UHFFFAOYSA-N
XLogP3.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene?
The IUPAC name of 5,7-difluoro-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene (CID 115510185) is 5,7-difluoro-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene.
What is the SMILES notation for 5,7-difluoro-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene?
The canonical SMILES for 5,7-difluoro-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene is Fc1cc(F)c2c(c1)NC1CCCCCC1CN2.
What is the InChIKey of 5,7-difluoro-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene?
The InChIKey is VAFODPBIBXYXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2/c15-10-6-11(16)14-13(7-10)18-12-5-3-1-2-4-9(12)8-17-14/h6-7,9,12,17-18H,1-5,8H2.
What are the key properties of 5,7-difluoro-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene?
5,7-difluoro-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene has a molecular weight of 252.31 g/mol, XLogP of 3.75, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene is sourced from PubChem (CID 115510185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).